ThermodynamicObserver.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file /protocols/canonical_sampling/ThermodynamicObserver.hh
/// @brief
/// @author

#ifndef INCLUDED_protocols_canonical_sampling_ThermodynamicObserver_hh
#define INCLUDED_protocols_canonical_sampling_ThermodynamicObserver_hh

// Unit Headers
#include <protocols/canonical_sampling/ThermodynamicObserver.fwd.hh>

// Project Headers
#include <protocols/canonical_sampling/MetropolisHastingsMover.fwd.hh>
// AUTO-REMOVED #include <core/id/DOF_ID_Range.hh>
// AUTO-REMOVED #include <core/id/TorsionID_Range.hh>
#include <core/pose/Pose.fwd.hh>
#include <protocols/moves/Mover.hh>

// Utility Headers
#include <core/types.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace canonical_sampling {

///@details
class ThermodynamicObserver : public protocols::moves::Mover {

public:

  ///@brief
  ThermodynamicObserver();

  virtual
  ~ThermodynamicObserver();

  virtual
  void apply( core::pose::Pose& ) {};
  /// @brief callback executed before any Monte Carlo trials

  virtual
  bool
  restart_simulation(
    core::pose::Pose &,
    protocols::canonical_sampling::MetropolisHastingsMover&,
    core::Size&,
    core::Size&,
    core::Real& 
  ) { return false; }


  virtual
  void
  initialize_simulation(
    core::pose::Pose &,
    protocols::canonical_sampling::MetropolisHastingsMover const &,
    core::Size //non-zero if trajectory is restarted
  ) {};

  /// @brief callback executed after the Metropolis criterion is evaluated
  virtual
  void
  observe_after_metropolis(
    protocols::canonical_sampling::MetropolisHastingsMover const & metropolis_hastings_mover
  ) = 0;

  /// @brief callback executed after all Monte Carlo trials
  virtual
  void
  finalize_simulation(
    core::pose::Pose &,
    protocols::canonical_sampling::MetropolisHastingsMover const &
  ) {};

  /// @brief return false here if a valid pose is not required for "observe"
  /// i.e. a trialcounter
  virtual
  bool
  requires_pose() { return true; };

private:

}; //end ThermodynamicObserver

} //namespace canonical_sampling
} //namespace protocols

#endif // INCLUDED_protocols_canonical_sampling_ThermodynamicObserver_HH